2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

C21H30O6S2 — CID 70575551

IUPAC2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCS(=O)(=O)CCC1C(=O)C(CCS(C)(=O)=O)(C2CCCCC2)Oc2ccccc21
InChIInChI=1S/C21H30O6S2/c1-28(23,24)14-12-18-17-10-6-7-11-19(17)27-21(20(18)22,13-15-29(2,25)26)16-8-4-3-5-9-16/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3
InChIKeyTWTFMGCNPWLKMZ-UHFFFAOYSA-N
MW442.60 g/mol
LogP2.92
Rot. Bonds7

About 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70575551) has the molecular formula C21H30O6S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70575551
Molecular FormulaC21H30O6S2
Molecular Weight442.60 g/mol
Exact Mass442.15
IUPAC Name2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCS(=O)(=O)CCC1C(=O)C(CCS(C)(=O)=O)(C2CCCCC2)Oc2ccccc21
InChIInChI=1S/C21H30O6S2/c1-28(23,24)14-12-18-17-10-6-7-11-19(17)27-21(20(18)22,13-15-29(2,25)26)16-8-4-3-5-9-16/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3
InChIKeyTWTFMGCNPWLKMZ-UHFFFAOYSA-N
XLogP2.92
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70575551) is 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CS(=O)(=O)CCC1C(=O)C(CCS(C)(=O)=O)(C2CCCCC2)Oc2ccccc21.
What is the InChIKey of 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is TWTFMGCNPWLKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6S2/c1-28(23,24)14-12-18-17-10-6-7-11-19(17)27-21(20(18)22,13-15-29(2,25)26)16-8-4-3-5-9-16/h6-7,10-11,16,18H,3-5,8-9,12-15H2,1-2H3.
What are the key properties of 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 442.60 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70575551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).